(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate

C13H13NO4 — CID 134963748

IUPAC(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate
SMILESCC(=O)OCc1cn(Cc2ccccc2)c(=O)o1
InChIInChI=1S/C13H13NO4/c1-10(15)17-9-12-8-14(13(16)18-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyVXPDSOJGSBJYSI-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.55
Rot. Bonds4

About (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate

(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate (PubChem CID 134963748) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate.

Molecular Properties

Compound Name(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate
PubChem CID134963748
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate
SMILESCC(=O)OCc1cn(Cc2ccccc2)c(=O)o1
InChIInChI=1S/C13H13NO4/c1-10(15)17-9-12-8-14(13(16)18-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3
InChIKeyVXPDSOJGSBJYSI-UHFFFAOYSA-N
XLogP1.55
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-benzyl-2-oxo-1,3-oxazole-5-carboxylate
CID 164579891
benzyl acetate
CID 8785
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
benzyl acetate;carbon monoxide;chromium
CID 11196913
2-phenylethyl acetate
CID 7654
benzyl acetate;butyl acetate
CID 158391193
N-(1-benzyl-6-oxo-3-pyridinyl)acetamide
CID 167759496
acetic acid;2-phenylethyl acetate
CID 174791962
N-[3-(3-benzyl-2-oxo-1,3-oxazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 164686970
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate?
The IUPAC name of (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate (CID 134963748) is (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate.
What is the SMILES notation for (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate?
The canonical SMILES for (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate is CC(=O)OCc1cn(Cc2ccccc2)c(=O)o1.
What is the InChIKey of (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate?
The InChIKey is VXPDSOJGSBJYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-10(15)17-9-12-8-14(13(16)18-12)7-11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3.
What are the key properties of (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate?
(3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate has a molecular weight of 247.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-oxo-1,3-oxazol-5-yl)methyl acetate is sourced from PubChem (CID 134963748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).